1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

C26H29N3O2S — CID 75554489

IUPAC1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCCC(C(=O)N1CCCC1C(=O)NCCc1csc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C26H29N3O2S/c1-2-22(19-10-5-3-6-11-19)26(31)29-17-9-14-23(29)24(30)27-16-15-21-18-32-25(28-21)20-12-7-4-8-13-20/h3-8,10-13,18,22-23H,2,9,14-17H2,1H3,(H,27,30)
InChIKeyOBXUCVHPMIUNEY-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.65
Rot. Bonds8

About 1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 75554489) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID75554489
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCCC(C(=O)N1CCCC1C(=O)NCCc1csc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C26H29N3O2S/c1-2-22(19-10-5-3-6-11-19)26(31)29-17-9-14-23(29)24(30)27-16-15-21-18-32-25(28-21)20-12-7-4-8-13-20/h3-8,10-13,18,22-23H,2,9,14-17H2,1H3,(H,27,30)
InChIKeyOBXUCVHPMIUNEY-UHFFFAOYSA-N
XLogP4.65
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (CID 75554489) is 1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is CCC(C(=O)N1CCCC1C(=O)NCCc1csc(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is OBXUCVHPMIUNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-2-22(19-10-5-3-6-11-19)26(31)29-17-9-14-23(29)24(30)27-16-15-21-18-32-25(28-21)20-12-7-4-8-13-20/h3-8,10-13,18,22-23H,2,9,14-17H2,1H3,(H,27,30).
What are the key properties of 1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylbutanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75554489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).